N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline

C14H21ClFNO — CID 91164287

IUPACN-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline
SMILESCCCCN(CCC)c1cc(OC)c(Cl)cc1F
InChIInChI=1S/C14H21ClFNO/c1-4-6-8-17(7-5-2)13-10-14(18-3)11(15)9-12(13)16/h9-10H,4-8H2,1-3H3
InChIKeyKXYJUONRVFZQEC-UHFFFAOYSA-N
MW273.78 g/mol
LogP4.50
Rot. Bonds7

About N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline

N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline (PubChem CID 91164287) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline.

Molecular Properties

Compound NameN-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline
PubChem CID91164287
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC NameN-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline
SMILESCCCCN(CCC)c1cc(OC)c(Cl)cc1F
InChIInChI=1S/C14H21ClFNO/c1-4-6-8-17(7-5-2)13-10-14(18-3)11(15)9-12(13)16/h9-10H,4-8H2,1-3H3
InChIKeyKXYJUONRVFZQEC-UHFFFAOYSA-N
XLogP4.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline?
The IUPAC name of N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline (CID 91164287) is N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline.
What is the SMILES notation for N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline?
The canonical SMILES for N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline is CCCCN(CCC)c1cc(OC)c(Cl)cc1F.
What is the InChIKey of N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline?
The InChIKey is KXYJUONRVFZQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-4-6-8-17(7-5-2)13-10-14(18-3)11(15)9-12(13)16/h9-10H,4-8H2,1-3H3.
What are the key properties of N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline?
N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline has a molecular weight of 273.78 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-2-fluoro-5-methoxy-N-propylaniline is sourced from PubChem (CID 91164287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).