4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline

C16H23BrFN — CID 107081550

IUPAC4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline
SMILESCCC1CCC(N(C)c2ccc(CBr)cc2F)CC1
InChIInChI=1S/C16H23BrFN/c1-3-12-4-7-14(8-5-12)19(2)16-9-6-13(11-17)10-15(16)18/h6,9-10,12,14H,3-5,7-8,11H2,1-2H3
InChIKeyCNCFTQDFWAJEQI-UHFFFAOYSA-N
MW328.27 g/mol
LogP5.13
Rot. Bonds4

About 4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline

4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline (PubChem CID 107081550) has the molecular formula C16H23BrFN and a molecular weight of 328.27 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline
PubChem CID107081550
Molecular FormulaC16H23BrFN
Molecular Weight328.27 g/mol
Exact Mass327.10
IUPAC Name4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline
SMILESCCC1CCC(N(C)c2ccc(CBr)cc2F)CC1
InChIInChI=1S/C16H23BrFN/c1-3-12-4-7-14(8-5-12)19(2)16-9-6-13(11-17)10-15(16)18/h6,9-10,12,14H,3-5,7-8,11H2,1-2H3
InChIKeyCNCFTQDFWAJEQI-UHFFFAOYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.27
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline
CID 107079857
4-[(4-ethylcyclohexyl)-methylamino]-3-fluorobenzenecarboximidamide
CID 61448650
[4-[cyclopentyl(methyl)amino]-3-fluorophenyl]methanol
CID 43267339
5-bromo-2-(bromomethyl)-N-(4-ethylcyclohexyl)-N-methylaniline
CID 107081552
4-(bromomethyl)-N-cyclobutyl-N,2-dimethylaniline
CID 107085198
N-[4-(ethylaminomethyl)-2-fluorophenyl]-N-methylcycloheptanamine
CID 43614292
N-cyclopentyl-2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 43281747
4-(2-aminopropyl)-N-(4-ethylcyclohexyl)-N,2-dimethylaniline
CID 63816201
2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
CID 63673867
4-(bromomethyl)-2,6-difluoro-N-methyl-N-(4-methylcyclohexyl)aniline
CID 107081296
4-(bromomethyl)-N-cyclopentyl-2,6-difluoro-N-methylaniline
CID 107079915
4-(chloromethyl)-N-(4-ethylcyclohexyl)-N-methylaniline
CID 55222350

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline?
The IUPAC name of 4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline (CID 107081550) is 4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline.
What is the SMILES notation for 4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline?
The canonical SMILES for 4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline is CCC1CCC(N(C)c2ccc(CBr)cc2F)CC1.
What is the InChIKey of 4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline?
The InChIKey is CNCFTQDFWAJEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN/c1-3-12-4-7-14(8-5-12)19(2)16-9-6-13(11-17)10-15(16)18/h6,9-10,12,14H,3-5,7-8,11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline?
4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline has a molecular weight of 328.27 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline is sourced from PubChem (CID 107081550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).