1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile

C12H12ClFN2 — CID 116943715

IUPAC1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(N)c2ccc(F)c(Cl)c2)CCC1
InChIInChI=1S/C12H12ClFN2/c13-9-6-8(2-3-10(9)14)11(16)12(7-15)4-1-5-12/h2-3,6,11H,1,4-5,16H2
InChIKeyUAXDHJMBFXAZDK-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.17
Rot. Bonds2

About 1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile

1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile (PubChem CID 116943715) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
PubChem CID116943715
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(N)c2ccc(F)c(Cl)c2)CCC1
InChIInChI=1S/C12H12ClFN2/c13-9-6-8(2-3-10(9)14)11(16)12(7-15)4-1-5-12/h2-3,6,11H,1,4-5,16H2
InChIKeyUAXDHJMBFXAZDK-UHFFFAOYSA-N
XLogP3.17
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine
CID 116943859
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943692
1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 116943746
1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943647
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116942954
1-[amino-(2,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 116942939
1-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclobutane-1-carbonitrile
CID 116943729
1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 114076318
1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943739
1-(3-chloro-4-fluorophenyl)cyclopropane-1-carbonitrile
CID 67179206
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052
(3-chloro-4-fluorophenyl)-cyclohexylmethanamine
CID 63093302

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile (CID 116943715) is 1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile is N#CC1(C(N)c2ccc(F)c(Cl)c2)CCC1.
What is the InChIKey of 1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is UAXDHJMBFXAZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c13-9-6-8(2-3-10(9)14)11(16)12(7-15)4-1-5-12/h2-3,6,11H,1,4-5,16H2.
What are the key properties of 1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 238.69 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116943715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).