(2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine

C16H16BrF2NO — CID 107538588

IUPAC(2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine
SMILESCC(C)Oc1ccccc1C(N)c1ccc(F)c(F)c1Br
InChIInChI=1S/C16H16BrF2NO/c1-9(2)21-13-6-4-3-5-10(13)16(20)11-7-8-12(18)15(19)14(11)17/h3-9,16H,20H2,1-2H3
InChIKeyWVXNOVCOFRVWCV-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.56
Rot. Bonds4

About (2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine

(2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine (PubChem CID 107538588) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine
PubChem CID107538588
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name(2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine
SMILESCC(C)Oc1ccccc1C(N)c1ccc(F)c(F)c1Br
InChIInChI=1S/C16H16BrF2NO/c1-9(2)21-13-6-4-3-5-10(13)16(20)11-7-8-12(18)15(19)14(11)17/h3-9,16H,20H2,1-2H3
InChIKeyWVXNOVCOFRVWCV-UHFFFAOYSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3,4-difluorophenyl)-(2-fluoro-3-methoxyphenyl)methanamine
CID 107538884
(2-bromo-3,4-difluorophenyl)-(2-methylphenyl)methanamine
CID 107538762
(2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine
CID 107538716
(4-chloro-2,5-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine
CID 105018161
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050
1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199
(2-bromo-3,4-difluorophenyl)-(2,5-dimethoxyphenyl)methanamine
CID 107538784
(2-bromo-3,4-difluorophenyl)-(2,3-difluoro-4-methylphenyl)methanamine
CID 107538714
(2-bromo-3,4-difluorophenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 107538630
(2-chlorofuran-3-yl)-(2-propan-2-yloxyphenyl)methanamine
CID 106692739
(4-iodophenyl)-(2-propan-2-yloxyphenyl)methanamine
CID 105018125
(2-chloro-3-methylphenyl)-(2-propan-2-yloxyphenyl)methanamine
CID 105018279

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine (CID 107538588) is (2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine is CC(C)Oc1ccccc1C(N)c1ccc(F)c(F)c1Br.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine?
The InChIKey is WVXNOVCOFRVWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-9(2)21-13-6-4-3-5-10(13)16(20)11-7-8-12(18)15(19)14(11)17/h3-9,16H,20H2,1-2H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine?
(2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine has a molecular weight of 356.21 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine is sourced from PubChem (CID 107538588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).