1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol

C12H18ClFN2O — CID 112514805

IUPAC1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol
SMILESCNCCC(O)CN(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H18ClFN2O/c1-15-6-5-10(17)8-16(2)9-3-4-12(14)11(13)7-9/h3-4,7,10,15,17H,5-6,8H2,1-2H3
InChIKeyXNEUFGGEDUUXIR-UHFFFAOYSA-N
MW260.74 g/mol
LogP1.89
Rot. Bonds6

About 1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol

1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol (PubChem CID 112514805) has the molecular formula C12H18ClFN2O and a molecular weight of 260.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol
PubChem CID112514805
Molecular FormulaC12H18ClFN2O
Molecular Weight260.74 g/mol
Exact Mass260.11
IUPAC Name1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol
SMILESCNCCC(O)CN(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H18ClFN2O/c1-15-6-5-10(17)8-16(2)9-3-4-12(14)11(13)7-9/h3-4,7,10,15,17H,5-6,8H2,1-2H3
InChIKeyXNEUFGGEDUUXIR-UHFFFAOYSA-N
XLogP1.89
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol
CID 112514513
4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile
CID 112514381
2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
CID 115249832
N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline
CID 115261751
3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134602
1-(4-chloro-2-fluorophenyl)-3-(methylamino)propan-1-ol
CID 167001188
4-chloro-3-[(3-chloro-4-fluoro-N-methylanilino)methyl]phenol
CID 139021254
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile
CID 55152425
(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid
CID 115237024
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
4-amino-1-(3,4-dimethoxy-N-methylanilino)butan-2-ol
CID 117039074

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol?
The IUPAC name of 1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol (CID 112514805) is 1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol?
The canonical SMILES for 1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol is CNCCC(O)CN(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol?
The InChIKey is XNEUFGGEDUUXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O/c1-15-6-5-10(17)8-16(2)9-3-4-12(14)11(13)7-9/h3-4,7,10,15,17H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol?
1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol has a molecular weight of 260.74 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol is sourced from PubChem (CID 112514805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).