(3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine

C13H14BrF4N — CID 106944847

IUPAC(3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine
SMILESNC(c1c(F)ccc(Br)c1F)C1CCC(F)(F)CC1
InChIInChI=1S/C13H14BrF4N/c14-8-1-2-9(15)10(11(8)16)12(19)7-3-5-13(17,18)6-4-7/h1-2,7,12H,3-6,19H2
InChIKeyPLEVASVTMDMTKQ-UHFFFAOYSA-N
MW340.16 g/mol
LogP4.55
Rot. Bonds2

About (3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine

(3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine (PubChem CID 106944847) has the molecular formula C13H14BrF4N and a molecular weight of 340.16 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine
PubChem CID106944847
Molecular FormulaC13H14BrF4N
Molecular Weight340.16 g/mol
Exact Mass339.02
IUPAC Name(3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine
SMILESNC(c1c(F)ccc(Br)c1F)C1CCC(F)(F)CC1
InChIInChI=1S/C13H14BrF4N/c14-8-1-2-9(15)10(11(8)16)12(19)7-3-5-13(17,18)6-4-7/h1-2,7,12H,3-6,19H2
InChIKeyPLEVASVTMDMTKQ-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2,6-difluorophenyl)-(4,4-dimethylcyclohexyl)methanamine
CID 106942605
(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethanamine
CID 131561213
(3-bromo-2,6-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 106944937
(3-bromo-2,6-difluorophenyl)-(thiolan-3-yl)methanamine
CID 106944590
(3-bromo-2,6-difluorophenyl)-(2,3-dihydro-1H-inden-2-yl)methanamine
CID 106942637
(5-bromo-2-fluorophenyl)-(4,4-difluorocyclohexyl)methanamine
CID 105167450
(3-bromo-2,6-difluorophenyl)-(4-butylcyclohexyl)methanamine
CID 106944640
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
(3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine
CID 106942888
(S)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 130707474
(R)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 55253707
1-(3-bromo-2,6-difluorophenyl)-2-cyclopropylethane-1,2-diol
CID 106942151

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine (CID 106944847) is (3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine is NC(c1c(F)ccc(Br)c1F)C1CCC(F)(F)CC1.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine?
The InChIKey is PLEVASVTMDMTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF4N/c14-8-1-2-9(15)10(11(8)16)12(19)7-3-5-13(17,18)6-4-7/h1-2,7,12H,3-6,19H2.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine?
(3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine has a molecular weight of 340.16 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(4,4-difluorocyclohexyl)methanamine is sourced from PubChem (CID 106944847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).