1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile

C15H16ClFN2O — CID 139022126

IUPAC1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CN[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C15H16ClFN2O/c16-11-2-1-10(7-12(11)17)14-13(3-6-20-14)19-9-15(8-18)4-5-15/h1-2,7,13-14,19H,3-6,9H2/t13-,14+/m1/s1
InChIKeyIWVZQTOBUJGVGT-KGLIPLIRSA-N
MW294.76 g/mol
LogP3.20
Rot. Bonds4

About 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile

1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 139022126) has the molecular formula C15H16ClFN2O and a molecular weight of 294.76 g/mol. Its IUPAC name is 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile
PubChem CID139022126
Molecular FormulaC15H16ClFN2O
Molecular Weight294.76 g/mol
Exact Mass294.09
IUPAC Name1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CN[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C15H16ClFN2O/c16-11-2-1-10(7-12(11)17)14-13(3-6-20-14)19-9-15(8-18)4-5-15/h1-2,7,13-14,19H,3-6,9H2/t13-,14+/m1/s1
InChIKeyIWVZQTOBUJGVGT-KGLIPLIRSA-N
XLogP3.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]cyclopentane-1-carbonitrile
CID 139021592
3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid
CID 122032419
2-(4-chloro-3-fluorophenyl)-3-(chloromethyl)oxolane
CID 79372992
3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one
CID 154844054
3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
CID 120552150
ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate
CID 139021689
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-3-pyridin-4-ylpropanamide
CID 97109107
4-cyano-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]oxane-4-carboxamide
CID 139021703
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97109066
1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropane-1-carbonitrile
CID 146311217
4-[(4-chloro-3-fluorophenyl)methyl]oxane-4-carbonitrile
CID 107898496
(2R,3S)-2-(3,4-difluorophenyl)-N-(furan-2-ylmethyl)oxolan-3-amine
CID 97336723

Frequently Asked Questions

What is the IUPAC name of 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile (CID 139022126) is 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile is N#CC1(CN[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is IWVZQTOBUJGVGT-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H16ClFN2O/c16-11-2-1-10(7-12(11)17)14-13(3-6-20-14)19-9-15(8-18)4-5-15/h1-2,7,13-14,19H,3-6,9H2/t13-,14+/m1/s1.
What are the key properties of 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile?
1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 294.76 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 139022126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).