cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine

C16H18F3N3 — CID 163229626

IUPACcis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine
SMILESN[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1
InChIInChI=1S/C16H18F3N3/c17-16(18,19)15-9-14(12-6-1-2-7-13(12)22-15)21-11-5-3-4-10(20)8-11/h1-2,6-7,9-11H,3-5,8,20H2,(H,21,22)/t10-,11+/m1/s1
InChIKeyGHVNXDWVWBUFEC-MNOVXSKESA-N
MW309.33 g/mol
LogP3.94
Rot. Bonds2

About cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine

cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine (PubChem CID 163229626) has the molecular formula C16H18F3N3 and a molecular weight of 309.33 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine
PubChem CID163229626
Molecular FormulaC16H18F3N3
Molecular Weight309.33 g/mol
Exact Mass309.15
IUPAC Namecis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine
SMILESN[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1
InChIInChI=1S/C16H18F3N3/c17-16(18,19)15-9-14(12-6-1-2-7-13(12)22-15)21-11-5-3-4-10(20)8-11/h1-2,6-7,9-11H,3-5,8,20H2,(H,21,22)/t10-,11+/m1/s1
InChIKeyGHVNXDWVWBUFEC-MNOVXSKESA-N
XLogP3.94
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine
CID 175434661
2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 163228978
2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163229648
3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide
CID 163229545
N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 163228892
N-[[(3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methylidene]thiadiazole-4-carboxamide
CID 163228919
6-methyl-N-[(1R)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 170249189
N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide
CID 163229649
3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide
CID 163229161
3-(5-bromo-2-fluorophenyl)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide
CID 163228918
5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide
CID 163229265
2-chloro-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267255

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine (CID 163229626) is cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine is N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1.
What is the InChIKey of cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is GHVNXDWVWBUFEC-MNOVXSKESA-N. The full InChI is InChI=1S/C16H18F3N3/c17-16(18,19)15-9-14(12-6-1-2-7-13(12)22-15)21-11-5-3-4-10(20)8-11/h1-2,6-7,9-11H,3-5,8,20H2,(H,21,22)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine?
cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 309.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-[2-(trifluoromethyl)quinolin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 163229626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).