2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol

C19H21ClF3NOS — CID 87271001

IUPAC2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol
SMILESCc1c(F)c(F)cc(Sc2ccc(CCCC(C)(N)CO)c(Cl)c2)c1F
InChIInChI=1S/C19H21ClF3NOS/c1-11-17(22)15(21)9-16(18(11)23)26-13-6-5-12(14(20)8-13)4-3-7-19(2,24)10-25/h5-6,8-9,25H,3-4,7,10,24H2,1-2H3
InChIKeyDQHVNCOPSCSUNL-UHFFFAOYSA-N
MW403.90 g/mol
LogP5.25
Rot. Bonds7

About 2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol

2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol (PubChem CID 87271001) has the molecular formula C19H21ClF3NOS and a molecular weight of 403.90 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol
PubChem CID87271001
Molecular FormulaC19H21ClF3NOS
Molecular Weight403.90 g/mol
Exact Mass403.10
IUPAC Name2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol
SMILESCc1c(F)c(F)cc(Sc2ccc(CCCC(C)(N)CO)c(Cl)c2)c1F
InChIInChI=1S/C19H21ClF3NOS/c1-11-17(22)15(21)9-16(18(11)23)26-13-6-5-12(14(20)8-13)4-3-7-19(2,24)10-25/h5-6,8-9,25H,3-4,7,10,24H2,1-2H3
InChIKeyDQHVNCOPSCSUNL-UHFFFAOYSA-N
XLogP5.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.90
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol?
The IUPAC name of 2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol (CID 87271001) is 2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol.
What is the SMILES notation for 2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol?
The canonical SMILES for 2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol is Cc1c(F)c(F)cc(Sc2ccc(CCCC(C)(N)CO)c(Cl)c2)c1F.
What is the InChIKey of 2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol?
The InChIKey is DQHVNCOPSCSUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NOS/c1-11-17(22)15(21)9-16(18(11)23)26-13-6-5-12(14(20)8-13)4-3-7-19(2,24)10-25/h5-6,8-9,25H,3-4,7,10,24H2,1-2H3.
What are the key properties of 2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol?
2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol has a molecular weight of 403.90 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol is sourced from PubChem (CID 87271001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).