N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline

C14H20BrFN2 — CID 58438331

IUPACN-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline
SMILESCN(CC1CCC(N)CC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H20BrFN2/c1-18(9-10-2-4-11(17)5-3-10)12-6-7-13(15)14(16)8-12/h6-8,10-11H,2-5,9,17H2,1H3
InChIKeySDVDPEGQTPJCSW-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.54
Rot. Bonds3

About N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline

N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline (PubChem CID 58438331) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline
PubChem CID58438331
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC NameN-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline
SMILESCN(CC1CCC(N)CC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H20BrFN2/c1-18(9-10-2-4-11(17)5-3-10)12-6-7-13(15)14(16)8-12/h6-8,10-11H,2-5,9,17H2,1H3
InChIKeySDVDPEGQTPJCSW-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline (CID 58438331) is N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline is CN(CC1CCC(N)CC1)c1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline?
The InChIKey is SDVDPEGQTPJCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-18(9-10-2-4-11(17)5-3-10)12-6-7-13(15)14(16)8-12/h6-8,10-11H,2-5,9,17H2,1H3.
What are the key properties of N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline?
N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline has a molecular weight of 315.23 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminocyclohexyl)methyl]-4-bromo-3-fluoro-N-methylaniline is sourced from PubChem (CID 58438331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).