cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid

C15H20F3NO2 — CID 174225094

IUPACcis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1CCC[C@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N.C2HF3O2/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;3-2(4,5)1(6)7/h1-3,5-6,12-13H,4,7-10,14H2;(H,6,7)/t12-,13-;/m1./s1
InChIKeyXATWDTOJUKTHQD-OJERSXHUSA-N
MW303.32 g/mol
LogP3.38
Rot. Bonds2

About cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid

cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 174225094) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID174225094
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Namecis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1CCC[C@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N.C2HF3O2/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;3-2(4,5)1(6)7/h1-3,5-6,12-13H,4,7-10,14H2;(H,6,7)/t12-,13-;/m1./s1
InChIKeyXATWDTOJUKTHQD-OJERSXHUSA-N
XLogP3.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-benzylcyclohexan-1-amine
CID 168960646
3-[(4-fluorophenyl)methyl]cyclohexan-1-amine
CID 64504117
1,3-dibenzylcyclooctane
CID 3045388
3-[(4-ethylphenyl)methyl]cyclohexan-1-amine
CID 64506247
2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[3-[(4-phenylphenyl)methyl]cyclohexyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 87919685
cyclopentylmethylbenzene;formamide
CID 174870384
3-[(dibenzylamino)methyl]cyclohexan-1-amine
CID 18447128
3-(pyridin-3-ylmethyl)cycloheptan-1-amine
CID 104736993
3-[(3-methylphenyl)methyl]cycloheptan-1-amine
CID 64504844
carbonic acid;cyclohexane-1,3-diamine
CID 67563163
N-[(3-aminocyclohexyl)methyl]-2-methyl-2-phenylpropanamide
CID 106123888
[3-(2-methylpropyl)cyclohexyl]methylbenzene
CID 154060478

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 174225094) is cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid is N[C@@H]1CCC[C@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XATWDTOJUKTHQD-OJERSXHUSA-N. The full InChI is InChI=1S/C13H19N.C2HF3O2/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;3-2(4,5)1(6)7/h1-3,5-6,12-13H,4,7-10,14H2;(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 303.32 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174225094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).