3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine

C12H17ClFNO — CID 117366811

IUPAC3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
SMILESCOCc1cc(Cl)cc(C(C)CCN)c1F
InChIInChI=1S/C12H17ClFNO/c1-8(3-4-15)11-6-10(13)5-9(7-16-2)12(11)14/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyNLDPYMVQJTYXNH-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.08
Rot. Bonds5

About 3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine

3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine (PubChem CID 117366811) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
PubChem CID117366811
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
SMILESCOCc1cc(Cl)cc(C(C)CCN)c1F
InChIInChI=1S/C12H17ClFNO/c1-8(3-4-15)11-6-10(13)5-9(7-16-2)12(11)14/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyNLDPYMVQJTYXNH-UHFFFAOYSA-N
XLogP3.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-chloro-2-fluoro-3-methylphenyl)butan-1-amine
CID 84784490
3-[2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
CID 117302072
4-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
CID 117366824
3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one
CID 117366578
3-(2,3-difluoro-5-propan-2-ylphenyl)butan-1-amine
CID 117327295
2-[5-chloro-2-(methoxymethyl)phenyl]propan-1-ol
CID 117306024
2-[2-fluoro-3-(methoxymethyl)phenyl]propan-1-amine
CID 117287255
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
3-(2,4-difluoro-5-methoxyphenyl)butan-1-amine
CID 117306573
6-(4-aminobutan-2-yl)-2,4-difluoro-3-methoxyphenol
CID 84794194
3-[3-methoxy-4-(methoxymethyl)phenyl]butan-1-amine
CID 117320551
3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine
CID 117339667

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine?
The IUPAC name of 3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine (CID 117366811) is 3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine.
What is the SMILES notation for 3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine?
The canonical SMILES for 3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine is COCc1cc(Cl)cc(C(C)CCN)c1F.
What is the InChIKey of 3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine?
The InChIKey is NLDPYMVQJTYXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-8(3-4-15)11-6-10(13)5-9(7-16-2)12(11)14/h5-6,8H,3-4,7,15H2,1-2H3.
What are the key properties of 3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine?
3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine has a molecular weight of 245.72 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine is sourced from PubChem (CID 117366811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).