4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

C14H16F3N3 — CID 93453587

IUPAC4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N[C@H]2CCCC[C@@H]2N)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3/c15-14(16,17)11-7-10(6-5-9(11)8-18)20-13-4-2-1-3-12(13)19/h5-7,12-13,20H,1-4,19H2/t12-,13-/m0/s1
InChIKeyULBSAQSIDVFWEF-STQMWFEESA-N
MW283.30 g/mol
LogP3.26
Rot. Bonds2

About 4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 93453587) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID93453587
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N[C@H]2CCCC[C@@H]2N)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3/c15-14(16,17)11-7-10(6-5-9(11)8-18)20-13-4-2-1-3-12(13)19/h5-7,12-13,20H,1-4,19H2/t12-,13-/m0/s1
InChIKeyULBSAQSIDVFWEF-STQMWFEESA-N
XLogP3.26
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
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1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea
CID 111475536
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile
CID 103704206
4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 68927590
4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 133306946
1-N-(3,4-difluorophenyl)cyclopentane-1,2-diamine
CID 102571502
5-[(2-aminocycloheptyl)amino]pyridine-2-carbonitrile
CID 113321442

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (CID 93453587) is 4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N[C@H]2CCCC[C@@H]2N)cc1C(F)(F)F.
What is the InChIKey of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ULBSAQSIDVFWEF-STQMWFEESA-N. The full InChI is InChI=1S/C14H16F3N3/c15-14(16,17)11-7-10(6-5-9(11)8-18)20-13-4-2-1-3-12(13)19/h5-7,12-13,20H,1-4,19H2/t12-,13-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 93453587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).