4-bromo-N-(3-fluoropropyl)-2-methylaniline

C10H13BrFN — CID 81105381

IUPAC4-bromo-N-(3-fluoropropyl)-2-methylaniline
SMILESCc1cc(Br)ccc1NCCCF
InChIInChI=1S/C10H13BrFN/c1-8-7-9(11)3-4-10(8)13-6-2-5-12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyKCYQSKHLOKTWOE-UHFFFAOYSA-N
MW246.12 g/mol
LogP3.53
Rot. Bonds4

About 4-bromo-N-(3-fluoropropyl)-2-methylaniline

4-bromo-N-(3-fluoropropyl)-2-methylaniline (PubChem CID 81105381) has the molecular formula C10H13BrFN and a molecular weight of 246.12 g/mol. Its IUPAC name is 4-bromo-N-(3-fluoropropyl)-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-(3-fluoropropyl)-2-methylaniline
PubChem CID81105381
Molecular FormulaC10H13BrFN
Molecular Weight246.12 g/mol
Exact Mass245.02
IUPAC Name4-bromo-N-(3-fluoropropyl)-2-methylaniline
SMILESCc1cc(Br)ccc1NCCCF
InChIInChI=1S/C10H13BrFN/c1-8-7-9(11)3-4-10(8)13-6-2-5-12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyKCYQSKHLOKTWOE-UHFFFAOYSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-heptyl-2-methylaniline
CID 43129195
4-bromo-2-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554167
4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094187
4-bromo-N-ethyl-2-methylaniline
CID 23053407
4-(4-bromo-2-methylanilino)-N'-hydroxybutanimidamide
CID 77026809
4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline
CID 81093406
4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline
CID 55195414
4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 55199010
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408
2-bromo-N-(3-fluoropropyl)aniline
CID 81105386
3-(4-bromo-2-methylanilino)-N-(2,6-difluorophenyl)propanamide
CID 109042234

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-fluoropropyl)-2-methylaniline?
The IUPAC name of 4-bromo-N-(3-fluoropropyl)-2-methylaniline (CID 81105381) is 4-bromo-N-(3-fluoropropyl)-2-methylaniline.
What is the SMILES notation for 4-bromo-N-(3-fluoropropyl)-2-methylaniline?
The canonical SMILES for 4-bromo-N-(3-fluoropropyl)-2-methylaniline is Cc1cc(Br)ccc1NCCCF.
What is the InChIKey of 4-bromo-N-(3-fluoropropyl)-2-methylaniline?
The InChIKey is KCYQSKHLOKTWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN/c1-8-7-9(11)3-4-10(8)13-6-2-5-12/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 4-bromo-N-(3-fluoropropyl)-2-methylaniline?
4-bromo-N-(3-fluoropropyl)-2-methylaniline has a molecular weight of 246.12 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-fluoropropyl)-2-methylaniline is sourced from PubChem (CID 81105381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).