cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine

C14H18BrF3N2 — CID 122514609

IUPACcis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine
SMILESN[C@@H]1CCC[C@H](N[C@H](c2ccc(Br)cc2)C(F)(F)F)C1
InChIInChI=1S/C14H18BrF3N2/c15-10-6-4-9(5-7-10)13(14(16,17)18)20-12-3-1-2-11(19)8-12/h4-7,11-13,20H,1-3,8,19H2/t11-,12+,13-/m1/s1
InChIKeyXSBUUXIFHUNTAS-FRRDWIJNSA-N
MW351.21 g/mol
LogP3.91
Rot. Bonds3

About cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine

cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine (PubChem CID 122514609) has the molecular formula C14H18BrF3N2 and a molecular weight of 351.21 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine
PubChem CID122514609
Molecular FormulaC14H18BrF3N2
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Namecis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine
SMILESN[C@@H]1CCC[C@H](N[C@H](c2ccc(Br)cc2)C(F)(F)F)C1
InChIInChI=1S/C14H18BrF3N2/c15-10-6-4-9(5-7-10)13(14(16,17)18)20-12-3-1-2-11(19)8-12/h4-7,11-13,20H,1-3,8,19H2/t11-,12+,13-/m1/s1
InChIKeyXSBUUXIFHUNTAS-FRRDWIJNSA-N
XLogP3.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine with MolForge

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Related Compounds

tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate
CID 118034056
1-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1,3-diamine
CID 79459404
3-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]cyclopentane-1,3-diamine
CID 79461883
N-[1-(4-bromophenyl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 64624415
N-[1-(4-bromophenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43215999
3-[1-(4-bromophenyl)ethylamino]cyclohexan-1-ol
CID 43751203
1-N-(4-bromo-2-fluorophenyl)cyclohexane-1,3-diamine
CID 79459495
N-[(1S)-1-(4-bromophenyl)ethyl]-3-methoxycyclohexan-1-amine
CID 81359504
1-N-(2,5-dibromophenyl)cyclohexane-1,3-diamine
CID 79458952
1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine
CID 79458840
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 114985913
1-N-[1-(3,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-diamine
CID 79459154

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine (CID 122514609) is cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine is N[C@@H]1CCC[C@H](N[C@H](c2ccc(Br)cc2)C(F)(F)F)C1.
What is the InChIKey of cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine?
The InChIKey is XSBUUXIFHUNTAS-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H18BrF3N2/c15-10-6-4-9(5-7-10)13(14(16,17)18)20-12-3-1-2-11(19)8-12/h4-7,11-13,20H,1-3,8,19H2/t11-,12+,13-/m1/s1.
What are the key properties of cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine?
cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine has a molecular weight of 351.21 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 122514609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).