4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline

C17H19ClFNO — CID 43721459

IUPAC4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
SMILESCC(C)Oc1ccc(C(C)Nc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C17H19ClFNO/c1-11(2)21-15-7-4-13(5-8-15)12(3)20-14-6-9-16(18)17(19)10-14/h4-12,20H,1-3H3
InChIKeyJANXENFJSHPOBE-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.44
Rot. Bonds5

About 4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline

4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline (PubChem CID 43721459) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
PubChem CID43721459
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
SMILESCC(C)Oc1ccc(C(C)Nc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C17H19ClFNO/c1-11(2)21-15-7-4-13(5-8-15)12(3)20-14-6-9-16(18)17(19)10-14/h4-12,20H,1-3H3
InChIKeyJANXENFJSHPOBE-UHFFFAOYSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[1-(4-ethoxyphenyl)ethyl]-3-fluoroaniline
CID 43721449
N-[1-(4-bromophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 43721439
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline
CID 43721502
3,4-dichloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069760
3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 107363886
1-(4-chloro-3-fluorophenyl)-N-methyl-1-(4-propan-2-yloxyphenyl)methanamine
CID 107993056
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline
CID 43100863
2-chloro-4-[1-[4-(difluoromethoxy)phenyl]ethylamino]phenol
CID 107678509
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908
N-[1-(3,4-dichlorophenyl)ethyl]-3-fluoro-4-methylaniline
CID 43110873
3-[1-(4-propan-2-yloxyphenyl)ethylamino]phenol
CID 43207017
4-chloro-3-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43721457

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The IUPAC name of 4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline (CID 43721459) is 4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline.
What is the SMILES notation for 4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The canonical SMILES for 4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline is CC(C)Oc1ccc(C(C)Nc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The InChIKey is JANXENFJSHPOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-11(2)21-15-7-4-13(5-8-15)12(3)20-14-6-9-16(18)17(19)10-14/h4-12,20H,1-3H3.
What are the key properties of 4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline has a molecular weight of 307.80 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline is sourced from PubChem (CID 43721459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).