3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile

C18H14F2N4 — CID 94816378

IUPAC3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile
SMILESCn1ccnc1[C@@H](Nc1c(F)cc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C18H14F2N4/c1-24-8-7-22-18(24)16(13-5-3-2-4-6-13)23-17-14(19)9-12(11-21)10-15(17)20/h2-10,16,23H,1H3/t16-/m0/s1
InChIKeyYOHPHVBZLJMHOC-INIZCTEOSA-N
MW324.33 g/mol
LogP3.77
Rot. Bonds4

About 3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile

3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile (PubChem CID 94816378) has the molecular formula C18H14F2N4 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile
PubChem CID94816378
Molecular FormulaC18H14F2N4
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile
SMILESCn1ccnc1[C@@H](Nc1c(F)cc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C18H14F2N4/c1-24-8-7-22-18(24)16(13-5-3-2-4-6-13)23-17-14(19)9-12(11-21)10-15(17)20/h2-10,16,23H,1H3/t16-/m0/s1
InChIKeyYOHPHVBZLJMHOC-INIZCTEOSA-N
XLogP3.77
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-difluoro-4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile
CID 51101929
N-[(1-methylimidazol-2-yl)-phenylmethyl]aniline
CID 12062920
3,5-difluoro-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17495226
2-fluoro-6-[[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]benzonitrile
CID 35784561
3-fluoro-4-methyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17451841
2-(1-methylimidazol-2-yl)-2-phenylacetonitrile
CID 116834667
2,4-difluoro-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17406821
3,6-dimethyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 72916824
3,6-dimethyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 97205146
6-[[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carbonitrile
CID 41015325
N-[(1-methylimidazol-2-yl)-phenylmethyl]quinazolin-4-amine
CID 24541708
3-[[furan-2-yl-(1-methylimidazol-2-yl)methyl]amino]benzonitrile
CID 43762493

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile (CID 94816378) is 3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile is Cn1ccnc1[C@@H](Nc1c(F)cc(C#N)cc1F)c1ccccc1.
What is the InChIKey of 3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile?
The InChIKey is YOHPHVBZLJMHOC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14F2N4/c1-24-8-7-22-18(24)16(13-5-3-2-4-6-13)23-17-14(19)9-12(11-21)10-15(17)20/h2-10,16,23H,1H3/t16-/m0/s1.
What are the key properties of 3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile?
3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile has a molecular weight of 324.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(S)-(1-methylimidazol-2-yl)-phenylmethyl]amino]benzonitrile is sourced from PubChem (CID 94816378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).