(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine

C12H16BrF3N2O — CID 171227830

IUPAC(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H16BrF3N2O/c13-9-5-8(11(18)3-1-2-4-17)6-10(7-9)19-12(14,15)16/h5-7,11H,1-4,17-18H2/t11-/m0/s1
InChIKeyMBHOPHYNSLOFAX-NSHDSACASA-N
MW341.17 g/mol
LogP3.48
Rot. Bonds6

About (1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine

(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine (PubChem CID 171227830) has the molecular formula C12H16BrF3N2O and a molecular weight of 341.17 g/mol. Its IUPAC name is (1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
PubChem CID171227830
Molecular FormulaC12H16BrF3N2O
Molecular Weight341.17 g/mol
Exact Mass340.04
IUPAC Name(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H16BrF3N2O/c13-9-5-8(11(18)3-1-2-4-17)6-10(7-9)19-12(14,15)16/h5-7,11H,1-4,17-18H2/t11-/m0/s1
InChIKeyMBHOPHYNSLOFAX-NSHDSACASA-N
XLogP3.48
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208293
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226710
(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride
CID 130177162
(1S)-1-(3-bromo-5-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171223503
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
CID 171219510
(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208362
(R)-[3-bromo-5-(trifluoromethoxy)phenyl]-cyclobutylmethanamine;hydrochloride
CID 171208272
(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine
CID 171228173
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
CID 171219511
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208195
(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
CID 171228299

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine?
The IUPAC name of (1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine (CID 171227830) is (1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine?
The canonical SMILES for (1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine is NCCCC[C@H](N)c1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine?
The InChIKey is MBHOPHYNSLOFAX-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrF3N2O/c13-9-5-8(11(18)3-1-2-4-17)6-10(7-9)19-12(14,15)16/h5-7,11H,1-4,17-18H2/t11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine?
(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine has a molecular weight of 341.17 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 171227830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).