(1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C18H21F6NO — CID 10452414

IUPAC(1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F6NO/c1-15(2)12-4-5-16(15,3)14(26)13(12)25-11-7-9(17(19,20)21)6-10(8-11)18(22,23)24/h6-8,12-14,25-26H,4-5H2,1-3H3/t12-,13-,14-,16+/m1/s1
InChIKeyLUMSGJBXGPZDQX-KQTLUZQSSA-N
MW381.36 g/mol
LogP5.32
Rot. Bonds2

About (1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 10452414) has the molecular formula C18H21F6NO and a molecular weight of 381.36 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID10452414
Molecular FormulaC18H21F6NO
Molecular Weight381.36 g/mol
Exact Mass381.15
IUPAC Name(1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F6NO/c1-15(2)12-4-5-16(15,3)14(26)13(12)25-11-7-9(17(19,20)21)6-10(8-11)18(22,23)24/h6-8,12-14,25-26H,4-5H2,1-3H3/t12-,13-,14-,16+/m1/s1
InChIKeyLUMSGJBXGPZDQX-KQTLUZQSSA-N
XLogP5.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 14559524
(2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 395325
3-(3,5-Dimethylphenylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 604866
3-[3,5-Bis(trifluoromethyl)anilino]-1,7,7-trimethyl-norbornan-2-ol
CID 496841
(1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 14559525
3-Anilino-6-ethenylbicyclo[2.2.1]heptan-2-ol
CID 134158533
3-Anilinobicyclo[2.2.1]heptan-2-ol
CID 134158610
(3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 135039372
(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane
CID 10027026
(1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol
CID 10359573
(1R,2R,3S,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol
CID 10472112
(1R,2R,3S,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 11740549

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 10452414) is (1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is LUMSGJBXGPZDQX-KQTLUZQSSA-N. The full InChI is InChI=1S/C18H21F6NO/c1-15(2)12-4-5-16(15,3)14(26)13(12)25-11-7-9(17(19,20)21)6-10(8-11)18(22,23)24/h6-8,12-14,25-26H,4-5H2,1-3H3/t12-,13-,14-,16+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 381.36 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10452414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).