trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide

C21H23FN2O — CID 40531830

IUPACtrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)NN=Cc2ccccc2F)cc1
InChIInChI=1S/C21H23FN2O/c1-21(2,3)16-10-8-14(9-11-16)17-12-18(17)20(25)24-23-13-15-6-4-5-7-19(15)22/h4-11,13,17-18H,12H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyKHSLRAOAJKVFBL-ZWKOTPCHSA-N
MW338.43 g/mol
LogP4.38
Rot. Bonds4

About trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 40531830) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID40531830
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Nametrans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)NN=Cc2ccccc2F)cc1
InChIInChI=1S/C21H23FN2O/c1-21(2,3)16-10-8-14(9-11-16)17-12-18(17)20(25)24-23-13-15-6-4-5-7-19(15)22/h4-11,13,17-18H,12H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyKHSLRAOAJKVFBL-ZWKOTPCHSA-N
XLogP4.38
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135766218
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 136774398
2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135684745
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135766222
cis-(1S,2R)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(3-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 5411900
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]cyclopropane-1-carboxamide
CID 7334379
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619509
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619506
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51418117
4-[(Z)-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoic acid
CID 7334331

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide (CID 40531830) is trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)NN=Cc2ccccc2F)cc1.
What is the InChIKey of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is KHSLRAOAJKVFBL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-21(2,3)16-10-8-14(9-11-16)17-12-18(17)20(25)24-23-13-15-6-4-5-7-19(15)22/h4-11,13,17-18H,12H2,1-3H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 40531830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).