N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine

C22H27F3N2 — CID 51034905

IUPACN',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine
SMILESCCN(CC)CCN[C@@H]1C[C@H]1c1ccc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H27F3N2/c1-3-27(4-2)13-12-26-21-15-19(21)18-11-10-17(14-20(18)22(23,24)25)16-8-6-5-7-9-16/h5-11,14,19,21,26H,3-4,12-13,15H2,1-2H3/t19-,21+/m0/s1
InChIKeyIXDZBXMVZZSAAH-PZJWPPBQSA-N
MW376.47 g/mol
LogP5.16
Rot. Bonds8

About N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine

N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine (PubChem CID 51034905) has the molecular formula C22H27F3N2 and a molecular weight of 376.47 g/mol. Its IUPAC name is N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine
PubChem CID51034905
Molecular FormulaC22H27F3N2
Molecular Weight376.47 g/mol
Exact Mass376.21
IUPAC NameN',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine
SMILESCCN(CC)CCN[C@@H]1C[C@H]1c1ccc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H27F3N2/c1-3-27(4-2)13-12-26-21-15-19(21)18-11-10-17(14-20(18)22(23,24)25)16-8-6-5-7-9-16/h5-11,14,19,21,26H,3-4,12-13,15H2,1-2H3/t19-,21+/m0/s1
InChIKeyIXDZBXMVZZSAAH-PZJWPPBQSA-N
XLogP5.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine (CID 51034905) is N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine is CCN(CC)CCN[C@@H]1C[C@H]1c1ccc(-c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine?
The InChIKey is IXDZBXMVZZSAAH-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H27F3N2/c1-3-27(4-2)13-12-26-21-15-19(21)18-11-10-17(14-20(18)22(23,24)25)16-8-6-5-7-9-16/h5-11,14,19,21,26H,3-4,12-13,15H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine?
N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine has a molecular weight of 376.47 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]ethane-1,2-diamine is sourced from PubChem (CID 51034905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).