N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline

C18H25F6NS — CID 129162483

IUPACN-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline
SMILESCCCCCCC[C@@H](C)SCNc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H25F6NS/c1-3-4-5-6-7-8-13(2)26-12-25-16-10-14(17(19,20)21)9-15(11-16)18(22,23)24/h9-11,13,25H,3-8,12H2,1-2H3/t13-/m1/s1
InChIKeyNFNUWAPCNXVCHP-CYBMUJFWSA-N
MW401.46 g/mol
LogP7.58
Rot. Bonds10

About N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline

N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline (PubChem CID 129162483) has the molecular formula C18H25F6NS and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline
PubChem CID129162483
Molecular FormulaC18H25F6NS
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC NameN-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline
SMILESCCCCCCC[C@@H](C)SCNc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H25F6NS/c1-3-4-5-6-7-8-13(2)26-12-25-16-10-14(17(19,20)21)9-15(11-16)18(22,23)24/h9-11,13,25H,3-8,12H2,1-2H3/t13-/m1/s1
InChIKeyNFNUWAPCNXVCHP-CYBMUJFWSA-N
XLogP7.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-nonyl-5-(trifluoromethyl)aniline
CID 116699553
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 18328560
3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
CID 116698988
1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 174732520
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-methyl-6-octan-2-yloxy-4-(trifluoromethyl)pyridin-2-amine
CID 102719634
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
CID 151548210
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol
CID 151231987
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
1-(3-ethyl-3-methyloctan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 130251073

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline (CID 129162483) is N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline is CCCCCCC[C@@H](C)SCNc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is NFNUWAPCNXVCHP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25F6NS/c1-3-4-5-6-7-8-13(2)26-12-25-16-10-14(17(19,20)21)9-15(11-16)18(22,23)24/h9-11,13,25H,3-8,12H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline?
N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 401.46 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-nonan-2-yl]sulfanylmethyl]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 129162483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).