(1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol

C9H9ClF3NO2 — CID 124638592

IUPAC(1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol
SMILESCOc1ccc(N[C@](O)(Cl)C(F)(F)F)cc1
InChIInChI=1S/C9H9ClF3NO2/c1-16-7-4-2-6(3-5-7)14-8(10,15)9(11,12)13/h2-5,14-15H,1H3/t8-/m1/s1
InChIKeyPSVKBYYCVONRIE-MRVPVSSYSA-N
MW255.62 g/mol
LogP2.55
Rot. Bonds3

About (1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol

(1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol (PubChem CID 124638592) has the molecular formula C9H9ClF3NO2 and a molecular weight of 255.62 g/mol. Its IUPAC name is (1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol.

Molecular Properties

Compound Name(1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol
PubChem CID124638592
Molecular FormulaC9H9ClF3NO2
Molecular Weight255.62 g/mol
Exact Mass255.03
IUPAC Name(1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol
SMILESCOc1ccc(N[C@](O)(Cl)C(F)(F)F)cc1
InChIInChI=1S/C9H9ClF3NO2/c1-16-7-4-2-6(3-5-7)14-8(10,15)9(11,12)13/h2-5,14-15H,1H3/t8-/m1/s1
InChIKeyPSVKBYYCVONRIE-MRVPVSSYSA-N
XLogP2.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine
CID 177416514
3,3,3-trifluoro-2,2-bis(4-methoxyanilino)-N-(4-methoxyphenyl)propanamide
CID 2380112
1,1,2,2,2-pentafluoro-N-(4-methoxyphenyl)ethanesulfonamide
CID 129295019
N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline
CID 67832517
N-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyanilino)propan-2-yl]benzamide
CID 570257
N,4-dimethoxyaniline
CID 23340556
methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate
CID 101266831
N-[chloro(trichloromethyl)phosphoryl]-4-methoxyaniline
CID 3263552
4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 28585897
4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline
CID 24849881
2-amino-3,3,3-trifluoro-N-(4-methoxyphenyl)-2-methylpropanamide
CID 79788488
(4-methoxyanilino) 2,2,2-trifluoroacetate
CID 87301067

Frequently Asked Questions

What is the IUPAC name of (1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol?
The IUPAC name of (1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol (CID 124638592) is (1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol.
What is the SMILES notation for (1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol?
The canonical SMILES for (1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol is COc1ccc(N[C@](O)(Cl)C(F)(F)F)cc1.
What is the InChIKey of (1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol?
The InChIKey is PSVKBYYCVONRIE-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2/c1-16-7-4-2-6(3-5-7)14-8(10,15)9(11,12)13/h2-5,14-15H,1H3/t8-/m1/s1.
What are the key properties of (1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol?
(1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol has a molecular weight of 255.62 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol is sourced from PubChem (CID 124638592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).