3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol

C11H16ClFN2OS — CID 114151064

IUPAC3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C11H16ClFN2OS/c1-6(11(5-16)17-2)15-10-4-8(13)7(12)3-9(10)14/h3-4,6,11,15-16H,5,14H2,1-2H3
InChIKeyDKYQFHQACBYKAO-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.59
Rot. Bonds5

About 3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol

3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol (PubChem CID 114151064) has the molecular formula C11H16ClFN2OS and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol
PubChem CID114151064
Molecular FormulaC11H16ClFN2OS
Molecular Weight278.78 g/mol
Exact Mass278.07
IUPAC Name3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1cc(F)c(Cl)cc1N
InChIInChI=1S/C11H16ClFN2OS/c1-6(11(5-16)17-2)15-10-4-8(13)7(12)3-9(10)14/h3-4,6,11,15-16H,5,14H2,1-2H3
InChIKeyDKYQFHQACBYKAO-UHFFFAOYSA-N
XLogP2.59
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol
CID 66077669
2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol
CID 66077415
3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
CID 106154806
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106154920
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
CID 106154972
3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
CID 106155075
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106154783
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
CID 106155281
7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one
CID 106155204
4-(2-amino-4-chloro-5-fluoroanilino)butan-2-ol
CID 66077275
2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol
CID 106162580
3-(2-amino-4-chloro-5-fluoroanilino)-2-hydroxypropanamide
CID 106166630

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol (CID 114151064) is 3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1cc(F)c(Cl)cc1N.
What is the InChIKey of 3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol?
The InChIKey is DKYQFHQACBYKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2OS/c1-6(11(5-16)17-2)15-10-4-8(13)7(12)3-9(10)14/h3-4,6,11,15-16H,5,14H2,1-2H3.
What are the key properties of 3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol?
3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol has a molecular weight of 278.78 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 114151064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).