3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline

C17H19ClFNO — CID 107364132

IUPAC3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
SMILESCOc1ccc(CCC(C)Nc2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C17H19ClFNO/c1-12(20-16-10-14(18)9-15(19)11-16)3-4-13-5-7-17(21-2)8-6-13/h5-12,20H,3-4H2,1-2H3
InChIKeyAGTPFDAGNXYTMW-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.92
Rot. Bonds6

About 3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline

3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline (PubChem CID 107364132) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
PubChem CID107364132
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
SMILESCOc1ccc(CCC(C)Nc2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C17H19ClFNO/c1-12(20-16-10-14(18)9-15(19)11-16)3-4-13-5-7-17(21-2)8-6-13/h5-12,20H,3-4H2,1-2H3
InChIKeyAGTPFDAGNXYTMW-UHFFFAOYSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 43760298
4-chloro-3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 43786115
4-[3-(3,5-difluoroanilino)butyl]phenol
CID 43196014
5-bromo-2-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 43777522
5-[4-(4-methoxyphenyl)butan-2-ylamino]-2-methylphenol
CID 107699770
1-(2-chloro-5-fluorophenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 105397498
2-(3-chloro-5-fluoroanilino)-1-(4-methoxyphenyl)ethanol
CID 107365116
(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
CID 784034
N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115916812
3-methoxy-N-[(2S)-4-phenylbutan-2-yl]aniline
CID 29291478
2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 107597022
3-chloro-N-[1-(4-ethylphenyl)ethyl]-5-fluoroaniline
CID 107364137

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline (CID 107364132) is 3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline is COc1ccc(CCC(C)Nc2cc(F)cc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The InChIKey is AGTPFDAGNXYTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-12(20-16-10-14(18)9-15(19)11-16)3-4-13-5-7-17(21-2)8-6-13/h5-12,20H,3-4H2,1-2H3.
What are the key properties of 3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline has a molecular weight of 307.80 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline is sourced from PubChem (CID 107364132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).