4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile

C14H19F2N3 — CID 115310173

IUPAC4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile
SMILESCC(C)CC(C)(CN)Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H19F2N3/c1-9(2)6-14(3,8-18)19-13-11(15)4-10(7-17)5-12(13)16/h4-5,9,19H,6,8,18H2,1-3H3
InChIKeyPGBCUMDPBBFPNI-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.01
Rot. Bonds5

About 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile

4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile (PubChem CID 115310173) has the molecular formula C14H19F2N3 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile
PubChem CID115310173
Molecular FormulaC14H19F2N3
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile
SMILESCC(C)CC(C)(CN)Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H19F2N3/c1-9(2)6-14(3,8-18)19-13-11(15)4-10(7-17)5-12(13)16/h4-5,9,19H,6,8,18H2,1-3H3
InChIKeyPGBCUMDPBBFPNI-UHFFFAOYSA-N
XLogP3.01
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile (CID 115310173) is 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile is CC(C)CC(C)(CN)Nc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile?
The InChIKey is PGBCUMDPBBFPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3/c1-9(2)6-14(3,8-18)19-13-11(15)4-10(7-17)5-12(13)16/h4-5,9,19H,6,8,18H2,1-3H3.
What are the key properties of 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile?
4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile has a molecular weight of 267.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 115310173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).